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Principles and Applications of Halogen Bonding in Medicinal Chemistry and Chemical Biology

Journal of medicinal chemistry, 2013-02, Vol.56 (4), p.1363-1388

2013

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Kinetic mechanism of p53 oncogenic mutant aggregation and its inhibition

Proceedings of the National Academy of Sciences - PNAS, 2012-08, Vol.109 (34), p.13584-13589

2012

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Statistical Analysis in Clinical and Experimental Medical Research: Simplified Guidance for Authors and Reviewers

Drug design, development and therapy, 2023-01, Vol.17, p.1959-1961

2023

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Screening of a Halogen-Enriched Fragment Library Leads to Unconventional Binding Modes

Journal of medicinal chemistry, 2022-11, Vol.65 (21), p.14539-14552

2022

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Targeted rescue of a destabilized mutant of p53 by an in silico screened drug

Proceedings of the National Academy of Sciences - PNAS, 2008-07, Vol.105 (30), p.10360-10365

2008

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Halogen-Enriched Fragment Libraries as Leads for Drug Rescue of Mutant p53

Journal of the American Chemical Society, 2012-04, Vol.134 (15), p.6810-6818

2012

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Evaluation and Optimization of Virtual Screening Workflows with DEKOIS 2.0 – A Public Library of Challenging Docking Benchmark Sets

Journal of chemical information and modeling, 2013-06, Vol.53 (6), p.1447-1462

2013

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Predicting the Magnitude of σ‑Holes Using VmaxPred, a Fast and Efficient Tool Supporting the Application of Halogen Bonds in Drug Discovery

Journal of chemical information and modeling, 2019-02, Vol.59 (2), p.636-643

2019

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Principles and Applications of CF2X Moieties as Unconventional Halogen Bond Donors in Medicinal Chemistry, Chemical Biology, and Drug Discovery

Journal of medicinal chemistry, 2023-08, Vol.66 (15), p.10202-10225

2023

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Exploiting Transient Protein States for the Design of Small-Molecule Stabilizers of Mutant p53

Structure (London), 2015-12, Vol.23 (12), p.2246-2255

2015

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Embracing the Diversity of Halogen Bonding Motifs in Fragment-Based Drug Discovery-Construction of a Diversity-Optimized Halogen-Enriched Fragment Library

Frontiers in chemistry, 2019-02, Vol.7, p.9

2019

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In Silico Targeting of Fascin Protein for Cancer Therapy: Benchmarking, Virtual Screening and Molecular Dynamics Approaches

Molecules (Basel, Switzerland), 2023-01, Vol.28 (3), p.1296

2023

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Scaffold Effects on Halogen Bonding Strength

Journal of chemical information and modeling, 2019-02, Vol.59 (2), p.885-894

2019

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Halogen Bonding on Water─A Drop in the Ocean?

Journal of chemical theory and computation, 2024-09

2024

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Evaluating the Potential of Halogen Bonding in Molecular Design: Automated Scaffold Decoration Using the New Scoring Function XBScore

Journal of chemical information and modeling, 2015-03, Vol.55 (3), p.687-699

2015

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Machine learning estimates of natural product conformational energies

PLoS computational biology, 2014-01, Vol.10 (1), p.e1003400-e1003400

2014

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Principles and Applications of CF 2 X Moieties as Unconventional Halogen Bond Donors in Medicinal Chemistry, Chemical Biology, and Drug Discovery

Journal of medicinal chemistry, 2023-08, Vol.66 (15), p.10202-10225

2023

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Evaluation of a Covalent Library of Diverse Warheads (CovLib) Binding to JNK3, USP7, or p53

Drug design, development and therapy, 2024-07, Vol.18, p.2653-2679

2024

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Fluorescence polarization-based assays for detecting compounds binding to inactive c-Jun N-terminal kinase 3 and p38α mitogen-activated protein kinase

Analytical biochemistry, 2016-06, Vol.503, p.28-40

2016

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Harnessing Fluorine–Sulfur Contacts and Multipolar Interactions for the Design of p53 Mutant Y220C Rescue Drugs

ACS chemical biology, 2016-08, Vol.11 (8), p.2265-2274

2016

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Using halogen bonds to address the protein backbone: a systematic evaluation

Journal of computer-aided molecular design, 2012-08, Vol.26 (8), p.935-945

2012

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Fluorescence polarization-based competition binding assay for c-Jun N-terminal kinases 1 and 2

Analytical biochemistry, 2017-09, Vol.532, p.26-28

2017

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Targeting the Gatekeeper MET146 of C‑Jun N‑Terminal Kinase 3 Induces a Bivalent Halogen/Chalcogen Bond

Journal of the American Chemical Society, 2015-11, Vol.137 (46), p.14640-14652

2015

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Tri- and Tetrasubstituted Pyridinylimidazoles as Covalent Inhibitors of c‑Jun N‑Terminal Kinase 3

Journal of medicinal chemistry, 2017-01, Vol.60 (2), p.594-607

2017

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Quadruple Target Evaluation of Diversity-Optimized Halogen-Enriched Fragments (HEFLibs) Reveals Substantial Ligand Efficiency for AP2-Associated Protein Kinase 1 (AAK1)

Frontiers in chemistry, 2022-02, Vol.9, p.815567-815567

2022

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Principles and Applications of Halogen Bonding in Medicinal Chemistry and Chemical Biology

Kinetic mechanism of p53 oncogenic mutant aggregation and its inhibition

Statistical Analysis in Clinical and Experimental Medical Research: Simplified Guidance for Authors and Reviewers

Screening of a Halogen-Enriched Fragment Library Leads to Unconventional Binding Modes

Targeted rescue of a destabilized mutant of p53 by an in silico screened drug

Halogen-Enriched Fragment Libraries as Leads for Drug Rescue of Mutant p53

Evaluation and Optimization of Virtual Screening Workflows with DEKOIS 2.0 – A Public Library of Challenging Docking Benchmark Sets

Predicting the Magnitude of σ‑Holes Using VmaxPred, a Fast and Efficient Tool Supporting the Application of Halogen Bonds in Drug Discovery

Principles and Applications of CF2X Moieties as Unconventional Halogen Bond Donors in Medicinal Chemistry, Chemical Biology, and Drug Discovery

Exploiting Transient Protein States for the Design of Small-Molecule Stabilizers of Mutant p53

Embracing the Diversity of Halogen Bonding Motifs in Fragment-Based Drug Discovery-Construction of a Diversity-Optimized Halogen-Enriched Fragment Library

In Silico Targeting of Fascin Protein for Cancer Therapy: Benchmarking, Virtual Screening and Molecular Dynamics Approaches

Scaffold Effects on Halogen Bonding Strength

Halogen Bonding on Water─A Drop in the Ocean?

Evaluating the Potential of Halogen Bonding in Molecular Design: Automated Scaffold Decoration Using the New Scoring Function XBScore

Machine learning estimates of natural product conformational energies

Principles and Applications of CF 2 X Moieties as Unconventional Halogen Bond Donors in Medicinal Chemistry, Chemical Biology, and Drug Discovery

Evaluation of a Covalent Library of Diverse Warheads (CovLib) Binding to JNK3, USP7, or p53

Fluorescence polarization-based assays for detecting compounds binding to inactive c-Jun N-terminal kinase 3 and p38α mitogen-activated protein kinase

Harnessing Fluorine–Sulfur Contacts and Multipolar Interactions for the Design of p53 Mutant Y220C Rescue Drugs

Using halogen bonds to address the protein backbone: a systematic evaluation

Fluorescence polarization-based competition binding assay for c-Jun N-terminal kinases 1 and 2

Targeting the Gatekeeper MET146 of C‑Jun N‑Terminal Kinase 3 Induces a Bivalent Halogen/Chalcogen Bond

Tri- and Tetrasubstituted Pyridinylimidazoles as Covalent Inhibitors of c‑Jun N‑Terminal Kinase 3

Quadruple Target Evaluation of Diversity-Optimized Halogen-Enriched Fragments (HEFLibs) Reveals Substantial Ligand Efficiency for AP2-Associated Protein Kinase 1 (AAK1)

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